(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine

C12H16BrNO2 — CID 63556778

IUPAC(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Br)ccc1OC1CCOC1
InChIInChI=1S/C12H16BrNO2/c1-8(14)11-6-9(13)2-3-12(11)16-10-4-5-15-7-10/h2-3,6,8,10H,4-5,7,14H2,1H3/t8-,10?/m1/s1
InChIKeyYPIRHUQJAQPBBP-HNHGDDPOSA-N
MW286.17 g/mol
LogP2.64
Rot. Bonds3

About (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine

(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine (PubChem CID 63556778) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine
PubChem CID63556778
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Br)ccc1OC1CCOC1
InChIInChI=1S/C12H16BrNO2/c1-8(14)11-6-9(13)2-3-12(11)16-10-4-5-15-7-10/h2-3,6,8,10H,4-5,7,14H2,1H3/t8-,10?/m1/s1
InChIKeyYPIRHUQJAQPBBP-HNHGDDPOSA-N
XLogP2.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-methyl-2-(oxolan-3-yloxy)phenyl]ethanamine
CID 63557142
(1S)-1-(5-bromo-2-cycloheptyloxyphenyl)ethanamine
CID 82926734
1-(5-bromo-2-cyclohexyloxyphenyl)ethanamine
CID 62369537
(1R)-1-[3-bromo-4-(oxolan-3-yloxy)phenyl]ethanamine
CID 78945077
1-[5-bromo-2-(oxan-3-yloxy)phenyl]-N-ethylethanamine
CID 107134357
1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135111
(1R)-1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63558652
5-bromo-2-(oxolan-3-yloxy)benzenesulfonamide
CID 63559381
3-(5-bromo-2-fluorophenoxy)oxolane
CID 114672573
1-[4-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]ethanamine
CID 102946379
3-(4-fluoro-2-propan-2-ylphenoxy)oxolane
CID 164786398
1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 107134569

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine (CID 63556778) is (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine is C[C@@H](N)c1cc(Br)ccc1OC1CCOC1.
What is the InChIKey of (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine?
The InChIKey is YPIRHUQJAQPBBP-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(14)11-6-9(13)2-3-12(11)16-10-4-5-15-7-10/h2-3,6,8,10H,4-5,7,14H2,1H3/t8-,10?/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine?
(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine has a molecular weight of 286.17 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine is sourced from PubChem (CID 63556778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).